PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

ga(iii)2i4s2 (digzau)   6200 Ga(III)2I4S2 (DIGZAU)

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    #  Species Formula
  6190 Cr(III)2I4Cp2 (KELTAW)C20H30Cr2I4
  6191 Fe(III)I4(-) (Geo)FeI4
  6192 Nickel(II) tetraiodide D4h (Geo)NiI4
  6193 Nickel(II) tetraiodide D4hNiI4
  6194 Copper(II) tetraiodide (Geo)CuI4
  6195 Cu(I)2I4(2-) (BIYMIF) (Geo)Cu2I4
  6196 Cu(I)2I4(2-) (BIYMIF)Cu2I4
  6197 Zn(II)I4(2-) (BZDAZP) (Geo)ZnI4
  6198 Zn(II)I4(2-) (BZDAZP)ZnI4
  6199 Ga(III)2I4S2 (DIGZAU) (Geo)C6H14S2Ga2I4
  6200 Ga(III)2I4S2 (DIGZAU) C6H14S2Ga2I4
  6201 Ga(III)4I4S6 (CIFMOT) (Geo)C4H12S6Ga4I4
  6202 Ga(III)4I4S6 (CIFMOT)C4H12S6Ga4I4
  6203 GeI4 (JEDXEV) (Geo)GeI4
  6204 GeI4 (JEDXEV)GeI4
  6205 Germanium tetraiodide (Geo)GeI4
  6206 Germanium tetraiodideGeI4
  6207 Ge2C4I4 (IGECHD10) (Geo)C4H4Ge2I4
  6208 Ge2C4I4 (IGECHD10)C4H4Ge2I4
  6209 Zirconium tetraiodideZrI4
  6210 Niobium(V) tetraiodide, cation (Geo)NbI4


ΔHf: -139.8 kcal/mol,     REF: Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
  
 PM7
Ga(III)2I4S2 (DIGZAU)
 H=-139.8 HR=PW91D
 Ga     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Ga     3.28844960 +1    0.0000000 +0    0.0000000 +0     1     0     0
  I     2.52015434 +1  109.9885445 +1    0.0000000 +0     1     2     0
  S     2.36364428 +1   45.9244344 +1  100.4181060 +1     1     2     3
  C     2.75085282 +1   98.7069080 +1 -142.2704257 +1     4     1     2
  C     2.51060588 +1   62.9028302 +1  150.1641929 +1     5     4     1
  S     2.36424711 +1   45.9379201 +1  100.5436929 +1     2     1     3
  C     1.88305757 +1  110.8953119 +1 -111.7294493 +1     7     2     1
  I     2.52015383 +1  110.0440482 +1 -100.4414745 +1     2     1     7
  I     2.50120082 +1  133.5429913 +1 -179.9342184 +1     2     1     9
  C     1.51702042 +1  107.7382880 +1  -71.9381910 +1     8     7     2
  C     1.51697588 +1  107.8121726 +1 -120.4562616 +1     8     7    11
  H     2.17395714 +1   54.7502572 +1  -69.9018710 +1     6     5     4
  H     1.10288144 +1  150.6783300 +1  -20.7974840 +1     5     4     6
  H     1.09695463 +1   94.7942069 +1 -134.7479642 +1     5     4    14
  H     1.10070202 +1   87.3016827 +1 -107.2146203 +1     5     4    15
  H     1.10304887 +1   89.9479350 +1  -98.6873648 +1     6     5    13
  H     1.09716470 +1  147.7231897 +1  119.9058785 +1     6     5    17
  H     1.10002670 +1   94.7403257 +1  134.0770466 +1     6     5    18
  H     1.11641193 +1  108.9033051 +1 -119.7874155 +1     8     7    12
  H     1.09703072 +1  113.9851284 +1   63.6868590 +1    11     8     7
  H     1.10297584 +1  110.2568287 +1  118.5540261 +1    11     8    21
  H     1.10034693 +1  113.0605580 +1  118.5571499 +1    11     8    22
  H     1.09686578 +1  114.0184115 +1  -63.7716676 +1    12     8     7
  H     1.10299617 +1  110.2508469 +1 -118.5877351 +1    12     8    24
  H     1.10038383 +1  113.0489113 +1 -118.5201423 +1    12     8    25
  C     1.11637735 +1   40.8585773 +1   35.0831845 +1    13     6     5
  I     2.50115563 +1  133.6145001 +1   79.5687598 +1     1     2     4